ACD/LogSw GALAS

Overview

LogS module simulates the full solubility-pH profile. Prediction results are presented in two ways – an easy to navigate and interpret graph and a list of LogS predictions at discrete pH values. Initially this list is populated by the solubility predictions at physiologically relevant pH conditions; however it is fully customizable via the ability to add or remove the predictions at any pH value.

Features

• Predicts solubility (LogSw, mmol/ml) of a compound in pure water at 25°C using a set of >6,800 compounds
• Calculates a Reliability Index for every prediction
• Performs a similarity search and displays top 5 most similar structures from the training sets of the models

Interface

File:logsw.png

1. Quantitative estimate of compound solubility in pure water
2. Indication of the prediction reliability along with the Reliability Index value
3. Estimated solubility in pure water in Sw (mg/ml) units
4. Click to see the estimated solubility-pH profile
5. Up to 5 similar structures from the training set with experimental values

Note: Prediction reliability classification according to Reliability Index (RI) values:

• RI < 0.3 – Not Reliable,
• RI in range 0.3-0.5 – Borderline Reliability,
• RI in range 0.5-0.75 – Moderate Reliability,
• RI >= 0.75 – High Reliability